ethyl 2-isocyanatohexanoate

C9H15NO3 — CID 86762632

IUPACethyl 2-isocyanatohexanoate
SMILESCCCCC(N=C=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-8(10-7-11)9(12)13-4-2/h8H,3-6H2,1-2H3
InChIKeyXBBKPKKZVGNUGA-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-isocyanatohexanoate

ethyl 2-isocyanatohexanoate (PubChem CID 86762632) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-isocyanatohexanoate.

Molecular Properties

Compound Nameethyl 2-isocyanatohexanoate
PubChem CID86762632
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-isocyanatohexanoate
SMILESCCCCC(N=C=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-8(10-7-11)9(12)13-4-2/h8H,3-6H2,1-2H3
InChIKeyXBBKPKKZVGNUGA-UHFFFAOYSA-N
XLogP1.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-isocyanatohexanoate
CID 22163534
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
methyl 2-isocyanatononanoate
CID 141217801
methyl (2S)-2-isocyanatooctanoate
CID 145435405
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
tert-butyl 2-isocyanatoheptanoate
CID 72558568
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045
ethyl 2-nitrosoheptanoate
CID 54348617
1-ethoxy-1-isocyanatopentane
CID 155127899
5-isocyanatononane
CID 153403979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanatohexanoate?
The IUPAC name of ethyl 2-isocyanatohexanoate (CID 86762632) is ethyl 2-isocyanatohexanoate.
What is the SMILES notation for ethyl 2-isocyanatohexanoate?
The canonical SMILES for ethyl 2-isocyanatohexanoate is CCCCC(N=C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-isocyanatohexanoate?
The InChIKey is XBBKPKKZVGNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-5-6-8(10-7-11)9(12)13-4-2/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-isocyanatohexanoate?
ethyl 2-isocyanatohexanoate has a molecular weight of 185.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanatohexanoate is sourced from PubChem (CID 86762632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).